N-[(3S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 842707
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-5-6-16-12-22(13-18(16)20-14(2)23)19(24)11-15-7-9-17(10-8-15)21(3)4/h7-10,16,18H,5-6,11-13H2,1-4H3,(H,20,23)/t16-,18-/m1/s1
• InChIKey: AYLKFTSUYDNVFQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[4-(dimethylamino)phenyl]acetyl}-4-propylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.795882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6036627
• LogD (pH = 7.4): 1.6966487
• Log P: 1.697973
• 摩尔折射率: 96.9884 cm^3
• 极化性: 37.092518 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6